MMsINC Database Search


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MMsINC code: MMs00537376

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(NC(CC)C)c1ccncc1

InChI:

InChI=1/C10H14N2O/c1-3-8(2)12-10(13)9-4-6-11-7-5-9/h4-8H,3H2,1-2H3,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1547 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.12906	SlogP: 1.6099	Reactive groups: 0

Topological Properties
Globularity: 0.118663	Sterimol/B1: 2.30384	Sterimol/B2: 2.46684	Sterimol/B3: 4.419
Sterimol/B4: 5.611	Sterimol/L: 11.9974

Surface and Volume Properties
Accessible surface: 400.391	Positive charged surface: 282.532	Negative charged surface: 117.859	Volume: 187.75
Hydrophobic surface: 309.326	Hydrophilic surface: 91.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.